4-(3-bromophenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C22H20BrN3O2 — CID 43855650

IUPAC4-(3-bromophenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccccc3)c2C(c2cccc(Br)c2)N1CC1CCCO1
InChIInChI=1S/C22H20BrN3O2/c23-16-9-4-8-15(12-16)21-18-19(14-6-2-1-3-7-14)24-25-20(18)22(27)26(21)13-17-10-5-11-28-17/h1-4,6-9,12,17,21H,5,10-11,13H2,(H,24,25)
InChIKeyZIAWVHRYPHYXIE-UHFFFAOYSA-N
MW438.33 g/mol
LogP4.56
Rot. Bonds4

About 4-(3-bromophenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(3-bromophenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43855650) has the molecular formula C22H20BrN3O2 and a molecular weight of 438.33 g/mol. Its IUPAC name is 4-(3-bromophenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(3-bromophenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43855650
Molecular FormulaC22H20BrN3O2
Molecular Weight438.33 g/mol
Exact Mass437.07
IUPAC Name4-(3-bromophenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccccc3)c2C(c2cccc(Br)c2)N1CC1CCCO1
InChIInChI=1S/C22H20BrN3O2/c23-16-9-4-8-15(12-16)21-18-19(14-6-2-1-3-7-14)24-25-20(18)22(27)26(21)13-17-10-5-11-28-17/h1-4,6-9,12,17,21H,5,10-11,13H2,(H,24,25)
InChIKeyZIAWVHRYPHYXIE-UHFFFAOYSA-N
XLogP4.56
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.33
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-methylphenyl)-5-(oxolan-2-ylmethyl)-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856185
4-(4-chlorophenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855571
4-(3-ethoxy-4-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855494
4-(4-bromophenyl)-3-(2-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135657032
4-(4-butoxy-3-methoxyphenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855917
3-(4-methoxyphenyl)-4-(4-methylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858353
(1S)-1-(3-bromophenyl)-2-[[(2R)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2011902
1-(3-bromophenyl)-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4667186
3-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858535
3-(4-methylphenyl)-5-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856922
(5S)-5-(3-bromophenyl)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
CID 1296023
4-(3-bromophenyl)-3-(4-methylphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856739

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(3-bromophenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43855650) is 4-(3-bromophenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(3-bromophenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(3-bromophenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is O=C1c2[nH]nc(-c3ccccc3)c2C(c2cccc(Br)c2)N1CC1CCCO1.
What is the InChIKey of 4-(3-bromophenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is ZIAWVHRYPHYXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O2/c23-16-9-4-8-15(12-16)21-18-19(14-6-2-1-3-7-14)24-25-20(18)22(27)26(21)13-17-10-5-11-28-17/h1-4,6-9,12,17,21H,5,10-11,13H2,(H,24,25).
What are the key properties of 4-(3-bromophenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(3-bromophenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 438.33 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43855650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).